共 26 条
- [21] Rearrangements of 2-nitrobenzyl compounds. 1. Potential energy surface of 2-nitrotoluene and its isomers explored with ab initio and density functional theory methodsJOURNAL OF PHYSICAL CHEMISTRY A, 2000, 104 (33): : 7856 - 7870Il'ichev, YVWirz, J
- [23] Density functional theory study, FT-IR and FT-Raman spectra and SQM force field calculation for vibrational analysis of 1, 3-Bis (hydroxymethyl) benzimidazolin-2-oneSPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2013, 114 : 432 - 440Joseph, LynnetteSajan, D.Chaitanya, K.Devarajegowda, H. C.Isac, Jayakumary
- [24] Ab initio Hartree-Fock and density functional theory investigations on the conformational stability, molecular structure and vibrational spectra of 3-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-oneJOURNAL OF MOLECULAR STRUCTURE, 2010, 980 (1-3) : 230 - 244Sidir, IsaSidir, Yadigar GuelsevenTasal, ErolOgretir, Cemil
- [25] Vibrational spectra, electronic absorption, nonlinear optical properties, evaluation of bonding, chemical reactivity and thermodynamic properties of ethyl 4-(1-(2-(hydrazinecarbonothioyl)hydrazono)ethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate molecule by ab initio HF and density functional methodsSPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2015, 135 : 1162 - 1168Singh, R. N.Rawat, PoonamSahu, Sangeeta
- [26] Ab initio Hartree-Fock and density functional theory investigations on the conformational stability, molecular structure and vibrational spectra of 5-chloro-3-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one drug moleculeSPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2012, 95 : 282 - 299Tasal, ErolKumalar, Mustafa
